2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H38FN3O3 — CID 135288739

IUPAC2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H38FN3O3/c1-21-18-27-35-26(24-9-7-8-23(19-24)22-10-12-25(34)13-11-22)20-37(27)30(36-16-14-33(5,6)15-17-36)28(21)29(31(38)39)40-32(2,3)4/h7-13,18-20,29H,14-17H2,1-6H3,(H,38,39)
InChIKeyRKOHUDBVANMERR-UHFFFAOYSA-N
MW543.68 g/mol
LogP7.68
Rot. Bonds6

About 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135288739) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135288739
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Name2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H38FN3O3/c1-21-18-27-35-26(24-9-7-8-23(19-24)22-10-12-25(34)13-11-22)20-37(27)30(36-16-14-33(5,6)15-17-36)28(21)29(31(38)39)40-32(2,3)4/h7-13,18-20,29H,14-17H2,1-6H3,(H,38,39)
InChIKeyRKOHUDBVANMERR-UHFFFAOYSA-N
XLogP7.68
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118909502
2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2,5-dimethylpyrazol-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118903059
(2S)-2-[(22S)-18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,7,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118319905
(2S)-2-[(22S)-17,18-difluoro-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123416277
2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71730685
(2S)-2-[(22R)-22-amino-4,17,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 163578452
2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
CID 123928846
methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118308858
2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123619835
methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118308789
methyl (2S)-2-[(22R)-22-amino-17-fluoro-4,18,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144908264
2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118326376

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135288739) is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RKOHUDBVANMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-21-18-27-35-26(24-9-7-8-23(19-24)22-10-12-25(34)13-11-22)20-37(27)30(36-16-14-33(5,6)15-17-36)28(21)29(31(38)39)40-32(2,3)4/h7-13,18-20,29H,14-17H2,1-6H3,(H,38,39).
What are the key properties of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 543.68 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135288739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).